N-[4-(furan-2-yl)phenyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 334864
• 分子式: C26H24N2O4
• 平均质量: 428.47976
• 单一同位素质量: 428.17360726
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc2c(c1)cc(o2)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H24N2O4/c1-17-14-21-15-19(8-11-24(21)32-17)26(30)28-12-2-4-20(16-28)25(29)27-22-9-6-18(7-10-22)23-5-3-13-31-23/h3,5-11,13-15,20H,2,4,12,16H2,1H3,(H,27,29)
• InChIKey: ICLOOEVLGWIMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.000715
• LogD (pH = 7.4): 4.000715
• Log P: 4.000715
• 摩尔折射率: 122.9529 cm^3
• 极化性: 48.23621 Å^3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -7.01
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 4